NCID-ZINC01559798

MMsINC code: MMs02222421

• Type: Neutral
• Formula: C₆H₅FNS-
• SMILES: [S-]c1cc(F)ccc1N
• InChI: InChI=1/C6H6FNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2/p-1

Potential Energy
Epot(MMFF94)=17.4362 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 142.177 g/mol
• logS: -2.55252
• SlogP: 1.3137
• Reactive groups: 0

Topological Properties

• Globularity: 2.8732e-08
• Sterimol/B1: 2.3474
• Sterimol/B2: 2.3486
• Sterimol/B3: 2.59407
• Sterimol/B4: 6.15685
• Sterimol/L: 8.9397

Surface and Volume Properties

• Accessible surface: 294.859
• Positive charged surface: 120.856
• Negative charged surface: 174.002
• Volume: 123.625
• Hydrophobic surface: 175.068
• Hydrophilic surface: 119.791

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 0
• Acid groups: 1
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1